Mrv0541 05061309102D          

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   -0.1914    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM030191

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC=C(C=C1)C(O)C(C)OC(C(C)O)C1=CC=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H26O5/c1-13(21)20(16-7-11-18(24-4)12-8-16)25-14(2)19(22)15-5-9-17(23-3)10-6-15/h5-14,19-22H,1-4H3

> <INCHI_KEY>
TXTILWZRXPOUKA-UHFFFAOYSA-N

> <FORMULA>
C20H26O5

> <MOLECULAR_WEIGHT>
346.4174

> <EXACT_MASS>
346.178023942

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
37.32650368944904

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[2-hydroxy-1-(4-methoxyphenyl)propoxy]-1-(4-methoxyphenyl)propan-1-ol

> <ALOGPS_LOGP>
2.95

> <JCHEM_LOGP>
2.8306333036666667

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.465976857454311

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.447332696810356

> <JCHEM_PKA_STRONGEST_BASIC>
-3.05407614534694

> <JCHEM_POLAR_SURFACE_AREA>
68.15

> <JCHEM_REFRACTIVITY>
95.92669999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[2-hydroxy-1-(4-methoxyphenyl)propoxy]-1-(4-methoxyphenyl)propan-1-ol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Verimol G

> <CAS>
212516-40-0

$$$$